1-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-2-[4-(tetrazol-1-yl)phenoxy]ethanone

C22H21N5O3 — CID 2112833

IUPAC1-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-2-[4-(tetrazol-1-yl)phenoxy]ethanone
SMILESCOc1ccc(-n2c(C)cc(C(=O)COc3ccc(-n4cnnn4)cc3)c2C)cc1
InChIInChI=1S/C22H21N5O3/c1-15-12-21(16(2)27(15)18-6-8-19(29-3)9-7-18)22(28)13-30-20-10-4-17(5-11-20)26-14-23-24-25-26/h4-12,14H,13H2,1-3H3
InChIKeyZACCZHWIUFFGNQ-UHFFFAOYSA-N
MW403.44 g/mol
LogP3.34
Rot. Bonds7

About 1-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-2-[4-(tetrazol-1-yl)phenoxy]ethanone

1-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-2-[4-(tetrazol-1-yl)phenoxy]ethanone (PubChem CID 2112833) has the molecular formula C22H21N5O3 and a molecular weight of 403.44 g/mol. Its IUPAC name is 1-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-2-[4-(tetrazol-1-yl)phenoxy]ethanone.

Molecular Properties

Compound Name1-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-2-[4-(tetrazol-1-yl)phenoxy]ethanone
PubChem CID2112833
Molecular FormulaC22H21N5O3
Molecular Weight403.44 g/mol
Exact Mass403.16
IUPAC Name1-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-2-[4-(tetrazol-1-yl)phenoxy]ethanone
SMILESCOc1ccc(-n2c(C)cc(C(=O)COc3ccc(-n4cnnn4)cc3)c2C)cc1
InChIInChI=1S/C22H21N5O3/c1-15-12-21(16(2)27(15)18-6-8-19(29-3)9-7-18)22(28)13-30-20-10-4-17(5-11-20)26-14-23-24-25-26/h4-12,14H,13H2,1-3H3
InChIKeyZACCZHWIUFFGNQ-UHFFFAOYSA-N
XLogP3.34
TPSA84.06 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.44
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-2-[4-(tetrazol-1-yl)phenoxy]ethanone?
The IUPAC name of 1-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-2-[4-(tetrazol-1-yl)phenoxy]ethanone (CID 2112833) is 1-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-2-[4-(tetrazol-1-yl)phenoxy]ethanone.
What is the SMILES notation for 1-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-2-[4-(tetrazol-1-yl)phenoxy]ethanone?
The canonical SMILES for 1-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-2-[4-(tetrazol-1-yl)phenoxy]ethanone is COc1ccc(-n2c(C)cc(C(=O)COc3ccc(-n4cnnn4)cc3)c2C)cc1.
What is the InChIKey of 1-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-2-[4-(tetrazol-1-yl)phenoxy]ethanone?
The InChIKey is ZACCZHWIUFFGNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N5O3/c1-15-12-21(16(2)27(15)18-6-8-19(29-3)9-7-18)22(28)13-30-20-10-4-17(5-11-20)26-14-23-24-25-26/h4-12,14H,13H2,1-3H3.
What are the key properties of 1-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-2-[4-(tetrazol-1-yl)phenoxy]ethanone?
1-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-2-[4-(tetrazol-1-yl)phenoxy]ethanone has a molecular weight of 403.44 g/mol, XLogP of 3.34, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-2-[4-(tetrazol-1-yl)phenoxy]ethanone is sourced from PubChem (CID 2112833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).